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2,6-Dimethyl-beta-cyclodextrin

CAT: 0926-OD29274-01Size: 0.05 kgDry Ice: NoHazardous: No
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CAT#:0926-OD29274-01Size:0.05 kg
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CAS Number
51166-71-3
Synonyms
DIMEB; Heptakis (2,6-di-O-methyl) -b-cyclodextrin
MDL Number
MFCD00011616
Smiles
COC[C@@H]1[C@@H]2[C@@H] ([C@H] ([C@H] (O1) O[C@@H]3[C@H] (O[C@@H] ([C@@H] ([C@H]3O) OC) O[C@@H]4[C@H] (O[C@@H] ([C@@H] ([C@H]4O) OC) O[C@@H]5[C@H] (O[C@@H] ([C@@H] ([C@H]5O) OC) O[C@@H]6[C@H] (O[C@@H] ([C@@H] ([C@H]6O) OC) O[C@@H]7[C@H] (O[C@@H] ([C@@H] ([C@H]7O) OC) O[C@@H]8[C@H] (O[C@H] (O2) [C@@H] ([C@H]8O) OC) COC) COC) COC) COC) COC) COC) OC) O
Molecular Formula
C56H98O35
Molecular Weight
1,331.36 g/mol
Controlled
No

Chemical Information

Di-O-methyl-beta-cyclodextrin

stimulant for Bordetella pertussis Phase I

CAS Number51166-71-3
PubChem CID10171019
IUPAC Name(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-37,39,41,43,45,47,49-heptamethoxy-5,10,15,20,25,30,35-heptakis(methoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,38,40,42,44,46,48-heptol
Molecular FormulaC56H98O35
Molecular Weight1331.4
XLogP-7.5
Topological Polar Surface Area400
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count35
Rotatable Bond Count21
Heavy Atom Count91
Formal Charge0
Complexity1690
SMILES
COC[C@@H]1[C@@H]2[C@@H]([C@H]([C@H](O1)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)OC)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)OC)O[C@@H]5[C@H](O[C@@H]([C@@H]([C@H]5O)OC)O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6O)OC)O[C@@H]7[C@H](O[C@@H]([C@@H]([C@H]7O)OC)O[C@@H]8[C@H](O[C@H](O2)[C@@H]([C@H]8O)OC)COC)COC)COC)COC)COC)COC)OC)O
InChI
InChI=1S/C56H98O35/c1-64-15-22-36-29(57)43(71-8)50(78-22)86-37-23(16-65-2)80-52(45(73-10)30(37)58)88-39-25(18-67-4)82-54(47(75-12)32(39)60)90-41-27(20-69-6)84-56(49(77-14)34(41)62)91-42-28(21-70-7)83-55(48(76-13)35(42)63)89-40-26(19-68-5)81-53(46(74-11)33(40)61)87-38-24(17-66-3)79-51(85-36)44(72-9)31(38)59/h22-63H,15-21H2,1-14H3/t22-,23-,24-,25-,26-,27-,28-,29+,30+,31+,32+,33+,34+,35+,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-/m1/s1
InChIKey
QGKBSGBYSPTPKJ-UZMKXNTCSA-N
Chemical Structure
2D Structure
2D structure of Di-O-methyl-beta-cyclodextrin
CAS: 51166-71-3
CID: 10171019
Formula: C56H98O35
MW: 1331.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1331.4
XLogP3-7.5
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count35
Rotatable Bond Count21
Exact Mass1330.5888648
Monoisotopic Mass1330.5888648
Topological Polar Surface Area400 Ų
Heavy Atom Count91
Formal Charge0
Complexity1690
Isotope Atom Count0
Defined Atom Stereocenter Count35
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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